[5-(aminomethyl)-2-fluorophenyl] acetate

C9H10FNO2 — CID 174670603

IUPAC[5-(aminomethyl)-2-fluorophenyl] acetate
SMILESCC(=O)Oc1cc(CN)ccc1F
InChIInChI=1S/C9H10FNO2/c1-6(12)13-9-4-7(5-11)2-3-8(9)10/h2-4H,5,11H2,1H3
InChIKeyWDUDWLRLAKVNRW-UHFFFAOYSA-N
MW183.18 g/mol
LogP1.21
Rot. Bonds2

About [5-(aminomethyl)-2-fluorophenyl] acetate

[5-(aminomethyl)-2-fluorophenyl] acetate (PubChem CID 174670603) has the molecular formula C9H10FNO2 and a molecular weight of 183.18 g/mol. Its IUPAC name is [5-(aminomethyl)-2-fluorophenyl] acetate.

Molecular Properties

Compound Name[5-(aminomethyl)-2-fluorophenyl] acetate
PubChem CID174670603
Molecular FormulaC9H10FNO2
Molecular Weight183.18 g/mol
Exact Mass183.07
IUPAC Name[5-(aminomethyl)-2-fluorophenyl] acetate
SMILESCC(=O)Oc1cc(CN)ccc1F
InChIInChI=1S/C9H10FNO2/c1-6(12)13-9-4-7(5-11)2-3-8(9)10/h2-4H,5,11H2,1H3
InChIKeyWDUDWLRLAKVNRW-UHFFFAOYSA-N
XLogP1.21
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.18
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-fluoro-5-(3-hydroxypropyl)phenyl] acetate
CID 68980533
[4-(aminomethyl)-2-chlorophenyl] acetate
CID 174881739
[2-(aminomethyl)-4-fluorophenyl] acetate
CID 151844429
2-[5-(aminomethyl)-2-fluorophenoxy]ethanol;hydrochloride
CID 68743349
(2-fluoro-4,5-dihydroxyphenyl) acetate
CID 91585286
(3,4-difluorophenyl)methanamine;methane;methyl 3-acetyloxy-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 158751083
3-acetyloxy-5-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid;(4-fluoro-3-methylphenyl)methanamine
CID 157375009
2-[4-(aminomethyl)-2-fluorophenoxy]propanamide
CID 107665477
[4-[(carbonofluoridoylamino)methyl]-2-fluorophenyl] acetate
CID 165120776
[2-acetyloxy-4-(2-hydroxyethyl)phenyl] acetate
CID 11694368
methyl 2-[[5-(aminomethyl)-2-fluorophenyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 63382910
2-[4-(aminomethyl)-2-fluorophenoxy]-N,N-dimethylacetamide
CID 107665283

Frequently Asked Questions

What is the IUPAC name of [5-(aminomethyl)-2-fluorophenyl] acetate?
The IUPAC name of [5-(aminomethyl)-2-fluorophenyl] acetate (CID 174670603) is [5-(aminomethyl)-2-fluorophenyl] acetate.
What is the SMILES notation for [5-(aminomethyl)-2-fluorophenyl] acetate?
The canonical SMILES for [5-(aminomethyl)-2-fluorophenyl] acetate is CC(=O)Oc1cc(CN)ccc1F.
What is the InChIKey of [5-(aminomethyl)-2-fluorophenyl] acetate?
The InChIKey is WDUDWLRLAKVNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO2/c1-6(12)13-9-4-7(5-11)2-3-8(9)10/h2-4H,5,11H2,1H3.
What are the key properties of [5-(aminomethyl)-2-fluorophenyl] acetate?
[5-(aminomethyl)-2-fluorophenyl] acetate has a molecular weight of 183.18 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(aminomethyl)-2-fluorophenyl] acetate is sourced from PubChem (CID 174670603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).